ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide

C25H33F3N4O3 — CID 176552304

IUPACethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCC.CC.CCc1cc(-c2nnc(C(=O)NC(C)C(F)(F)F)n2-c2ccc(C)cc2)c(O)cc1O
InChIInChI=1S/C21H21F3N4O3.2C2H6/c1-4-13-9-15(17(30)10-16(13)29)18-26-27-19(20(31)25-12(3)21(22,23)24)28(18)14-7-5-11(2)6-8-14;2*1-2/h5-10,12,29-30H,4H2,1-3H3,(H,25,31);2*1-2H3
InChIKeyISKZSWUOQCWFKY-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.95
Rot. Bonds5

About ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide

ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 176552304) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Nameethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
PubChem CID176552304
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Nameethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
SMILESCC.CC.CCc1cc(-c2nnc(C(=O)NC(C)C(F)(F)F)n2-c2ccc(C)cc2)c(O)cc1O
InChIInChI=1S/C21H21F3N4O3.2C2H6/c1-4-13-9-15(17(30)10-16(13)29)18-26-27-19(20(31)25-12(3)21(22,23)24)28(18)14-7-5-11(2)6-8-14;2*1-2/h5-10,12,29-30H,4H2,1-3H3,(H,25,31);2*1-2H3
InChIKeyISKZSWUOQCWFKY-UHFFFAOYSA-N
XLogP5.95
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide (CID 176552304) is ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide is CC.CC.CCc1cc(-c2nnc(C(=O)NC(C)C(F)(F)F)n2-c2ccc(C)cc2)c(O)cc1O.
What is the InChIKey of ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ISKZSWUOQCWFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3.2C2H6/c1-4-13-9-15(17(30)10-16(13)29)18-26-27-19(20(31)25-12(3)21(22,23)24)28(18)14-7-5-11(2)6-8-14;2*1-2/h5-10,12,29-30H,4H2,1-3H3,(H,25,31);2*1-2H3.
What are the key properties of ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?
ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176552304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).